5-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid

• ChemBase ID: 59079
• Molecular Formular: C12H6F4N2O3
• Molecular Mass: 302.1812528
• Monoisotopic Mass: 302.03145494
• SMILES: C(c1cc(Oc2ncc(nc2)C(=O)O)c(cc1)F)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1Oc1cnc(cn1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H6F4N2O3/c13-7-2-1-6(12(14,15)16)3-9(7)21-10-5-17-8(4-18-10)11(19)20/h1-5H,(H,19,20)
• InChIKey: AMHPTTMMIMBNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid
• Synonyms: 5-[2-Fluoro-5-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD15731801
• PubChem SID: 162063842
• PubChem CID: 51342147

CALCULATED PROPERTIES

• Acid pKa: 3.5710378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7731195
• LogD (pH = 7.4): -0.65637594
• Log P: 2.6966293
• Molar Refractivity: 61.3728 cm^3
• Polarizability: 22.477224 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false